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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2008-10-16 22:23:46 UTC
Update Date2021-09-14 15:47:20 UTC
HMDB IDHMDB0011104
Secondary Accession Numbers
  • HMDB11104
Metabolite Identification
Common Name3-Phosphoadenylylselenate
Description3-Phosphoadenylylselenate belongs to the class of organic compounds known as purine ribonucleoside 3',5'-bisphosphates. These are purine ribobucleotides with one phosphate group attached to 3' and 5' hydroxyl groups of the ribose moiety. 3-Phosphoadenylylselenate is a strong basic compound (based on its pKa). 3-Phosphoadenylylselenate exists in all living organisms, ranging from bacteria to humans. 3-phosphoadenylylselenate can be biosynthesized from adenylylselenate; which is mediated by the enzyme bifunctional 3'-phosphoadenosine 5'-phosphosulfate synthase 1. In humans, 3-phosphoadenylylselenate is involved in selenoamino acid metabolism. 3-Phosphoadenylylselenate participates in selenoamino acid metabolism.
Structure
Data?1582752868
Synonyms
ValueSource
3'-Phosphoadenosine-5'-phosphoselenateKegg
3'-Phosphoadenosine-5'-phosphoselenic acidGenerator
3-Phosphoadenylylselenic acidGenerator
3'-Phosphoadenosine-5'-phosphoselanateHMDB
3'-PhosphoadenylylselenateHMDB
3'-Phosphoadenosine-5'-phosphoselanic acidHMDB
3'-Phosphoadenylylselenic acidHMDB
Chemical FormulaC10H15N5O13P2Se
Average Molecular Weight554.16
Monoisotopic Molecular Weight554.930680443
IUPAC Name[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]selenonic acid
Traditional Name3'-phosphoadenylylselenate
CAS Registry NumberNot Available
SMILES
NC1=C2N=CN([C@@H]3O[C@H](COP(O)(=O)O[Se](O)(=O)=O)[C@@H](OP(O)(O)=O)[C@H]3O)C2=NC=N1
InChI Identifier
InChI=1S/C10H15N5O13P2Se/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(27-29(17,18)19)4(26-10)1-25-30(20,21)28-31(22,23)24/h2-4,6-7,10,16H,1H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)(H,22,23,24)/t4-,6-,7-,10-/m1/s1
InChI KeyAZRLZPIFEZUZLW-KQYNXXCUSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as purine ribonucleoside 3',5'-bisphosphates. These are purine ribobucleotides with one phosphate group attached to 3' and 5' hydroxyl groups of the ribose moiety.
KingdomOrganic compounds
Super ClassNucleosides, nucleotides, and analogues
ClassPurine nucleotides
Sub ClassPurine ribonucleotides
Direct ParentPurine ribonucleoside 3',5'-bisphosphates
Alternative Parents
Substituents
  • Purine ribonucleoside 3',5'-bisphosphate
  • Purine ribonucleoside monophosphate
  • Ribonucleoside 3'-phosphate
  • Pentose phosphate
  • Pentose-5-phosphate
  • Glycosyl compound
  • N-glycosyl compound
  • 6-aminopurine
  • Monosaccharide phosphate
  • Pentose monosaccharide
  • Imidazopyrimidine
  • Purine
  • Aminopyrimidine
  • Monoalkyl phosphate
  • Monosaccharide
  • N-substituted imidazole
  • Organic phosphoric acid derivative
  • Organic selenate
  • Phosphoric acid ester
  • Imidolactam
  • Alkyl phosphate
  • Pyrimidine
  • Tetrahydrofuran
  • Azole
  • Imidazole
  • Heteroaromatic compound
  • Secondary alcohol
  • Azacycle
  • Oxacycle
  • Organoheterocyclic compound
  • Organooxygen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Alcohol
  • Amine
  • Primary amine
  • Organic oxygen compound
  • Organopnictogen compound
  • Organonitrogen compound
  • Organic oxide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Process
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility2.91 g/LALOGPS
logP-1.1ALOGPS
logP-7ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)0.8ChemAxon
pKa (Strongest Basic)4.94ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count14ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area275.97 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity102.29 m³·mol⁻¹ChemAxon
Polarizability39.86 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+183.92430932474
DeepCCS[M-H]-182.02930932474
DeepCCS[M-2H]-215.26830932474
DeepCCS[M+Na]+189.70230932474
AllCCS[M+H]+201.732859911
AllCCS[M+H-H2O]+200.132859911
AllCCS[M+NH4]+203.032859911
AllCCS[M+Na]+203.432859911
AllCCS[M-H]-185.832859911
AllCCS[M+Na-2H]-186.332859911
AllCCS[M+HCOO]-186.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-PhosphoadenylylselenateNC1=C2N=CN([C@@H]3O[C@H](COP(O)(=O)O[Se](O)(=O)=O)[C@@H](OP(O)(O)=O)[C@H]3O)C2=NC=N14461.3Standard polar33892256
3-PhosphoadenylylselenateNC1=C2N=CN([C@@H]3O[C@H](COP(O)(=O)O[Se](O)(=O)=O)[C@@H](OP(O)(O)=O)[C@H]3O)C2=NC=N12782.0Standard non polar33892256
3-PhosphoadenylylselenateNC1=C2N=CN([C@@H]3O[C@H](COP(O)(=O)O[Se](O)(=O)=O)[C@@H](OP(O)(O)=O)[C@H]3O)C2=NC=N14312.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3-Phosphoadenylylselenate,1TMS,isomer #1C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)O[Se](=O)(=O)O)O[C@H]1N1C=NC2=C(N)N=CN=C213895.1Semi standard non polar33892256
3-Phosphoadenylylselenate,1TMS,isomer #2C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O)O)O[Se](=O)(=O)O3991.7Semi standard non polar33892256
3-Phosphoadenylylselenate,1TMS,isomer #3C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](COP(=O)(O)O[Se](=O)(=O)O)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O4035.8Semi standard non polar33892256
3-Phosphoadenylylselenate,1TMS,isomer #4C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Se](=O)(=O)O)[C@@H](OP(=O)(O)O)[C@H]1O3957.2Semi standard non polar33892256
3-Phosphoadenylylselenate,2TMS,isomer #1C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H](COP(=O)(O)O[Se](=O)(=O)O)O[C@H]1N1C=NC2=C(N)N=CN=C213836.7Semi standard non polar33892256
3-Phosphoadenylylselenate,2TMS,isomer #1C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H](COP(=O)(O)O[Se](=O)(=O)O)O[C@H]1N1C=NC2=C(N)N=CN=C213748.0Standard non polar33892256
3-Phosphoadenylylselenate,2TMS,isomer #1C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H](COP(=O)(O)O[Se](=O)(=O)O)O[C@H]1N1C=NC2=C(N)N=CN=C216693.9Standard polar33892256
3-Phosphoadenylylselenate,2TMS,isomer #2C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O[Si](C)(C)C)O[Se](=O)(=O)O)O[C@H]1N1C=NC2=C(N)N=CN=C213792.1Semi standard non polar33892256
3-Phosphoadenylylselenate,2TMS,isomer #2C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O[Si](C)(C)C)O[Se](=O)(=O)O)O[C@H]1N1C=NC2=C(N)N=CN=C213739.4Standard non polar33892256
3-Phosphoadenylylselenate,2TMS,isomer #2C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O[Si](C)(C)C)O[Se](=O)(=O)O)O[C@H]1N1C=NC2=C(N)N=CN=C216689.1Standard polar33892256
3-Phosphoadenylylselenate,2TMS,isomer #3C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Se](=O)(=O)O)[C@@H](OP(=O)(O)O)[C@H]1O[Si](C)(C)C3763.1Semi standard non polar33892256
3-Phosphoadenylylselenate,2TMS,isomer #3C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Se](=O)(=O)O)[C@@H](OP(=O)(O)O)[C@H]1O[Si](C)(C)C3766.2Standard non polar33892256
3-Phosphoadenylylselenate,2TMS,isomer #3C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Se](=O)(=O)O)[C@@H](OP(=O)(O)O)[C@H]1O[Si](C)(C)C6795.8Standard polar33892256
3-Phosphoadenylylselenate,2TMS,isomer #4C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)O[Se](=O)(=O)O)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O3933.0Semi standard non polar33892256
3-Phosphoadenylylselenate,2TMS,isomer #4C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)O[Se](=O)(=O)O)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O3797.0Standard non polar33892256
3-Phosphoadenylylselenate,2TMS,isomer #4C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)O[Se](=O)(=O)O)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O6438.0Standard polar33892256
3-Phosphoadenylylselenate,2TMS,isomer #5C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Se](=O)(=O)O)[C@@H](OP(=O)(O)O)[C@H]1O3872.3Semi standard non polar33892256
3-Phosphoadenylylselenate,2TMS,isomer #5C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Se](=O)(=O)O)[C@@H](OP(=O)(O)O)[C@H]1O3811.9Standard non polar33892256
3-Phosphoadenylylselenate,2TMS,isomer #5C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Se](=O)(=O)O)[C@@H](OP(=O)(O)O)[C@H]1O6445.5Standard polar33892256
3-Phosphoadenylylselenate,2TMS,isomer #6C[Si](C)(C)OP(=O)(O[C@@H]1[C@@H](COP(=O)(O)O[Se](=O)(=O)O)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O)O[Si](C)(C)C3929.2Semi standard non polar33892256
3-Phosphoadenylylselenate,2TMS,isomer #6C[Si](C)(C)OP(=O)(O[C@@H]1[C@@H](COP(=O)(O)O[Se](=O)(=O)O)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O)O[Si](C)(C)C3809.9Standard non polar33892256
3-Phosphoadenylylselenate,2TMS,isomer #6C[Si](C)(C)OP(=O)(O[C@@H]1[C@@H](COP(=O)(O)O[Se](=O)(=O)O)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O)O[Si](C)(C)C6497.6Standard polar33892256
3-Phosphoadenylylselenate,2TMS,isomer #7C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Se](=O)(=O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H]1O3889.0Semi standard non polar33892256
3-Phosphoadenylylselenate,2TMS,isomer #7C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Se](=O)(=O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H]1O3816.8Standard non polar33892256
3-Phosphoadenylylselenate,2TMS,isomer #7C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Se](=O)(=O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H]1O6490.7Standard polar33892256
3-Phosphoadenylylselenate,2TMS,isomer #8C[Si](C)(C)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Se](=O)(=O)O)[C@@H](OP(=O)(O)O)[C@H]1O)[Si](C)(C)C3864.6Semi standard non polar33892256
3-Phosphoadenylylselenate,2TMS,isomer #8C[Si](C)(C)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Se](=O)(=O)O)[C@@H](OP(=O)(O)O)[C@H]1O)[Si](C)(C)C3912.1Standard non polar33892256
3-Phosphoadenylylselenate,2TMS,isomer #8C[Si](C)(C)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Se](=O)(=O)O)[C@@H](OP(=O)(O)O)[C@H]1O)[Si](C)(C)C6685.1Standard polar33892256
3-Phosphoadenylylselenate,3TMS,isomer #1C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](COP(=O)(O)O[Se](=O)(=O)O)O[C@H]1N1C=NC2=C(N)N=CN=C213804.1Semi standard non polar33892256
3-Phosphoadenylylselenate,3TMS,isomer #1C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](COP(=O)(O)O[Se](=O)(=O)O)O[C@H]1N1C=NC2=C(N)N=CN=C213727.2Standard non polar33892256
3-Phosphoadenylylselenate,3TMS,isomer #1C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](COP(=O)(O)O[Se](=O)(=O)O)O[C@H]1N1C=NC2=C(N)N=CN=C216270.4Standard polar33892256
3-Phosphoadenylylselenate,3TMS,isomer #10C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](COP(=O)(O)O[Se](=O)(=O)O)O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@@H]1O3832.2Semi standard non polar33892256
3-Phosphoadenylylselenate,3TMS,isomer #10C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](COP(=O)(O)O[Se](=O)(=O)O)O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@@H]1O3899.0Standard non polar33892256
3-Phosphoadenylylselenate,3TMS,isomer #10C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](COP(=O)(O)O[Se](=O)(=O)O)O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@@H]1O5996.1Standard polar33892256
3-Phosphoadenylylselenate,3TMS,isomer #2C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)O[Se](=O)(=O)O)O[C@H]1N1C=NC2=C(N)N=CN=C213800.7Semi standard non polar33892256
3-Phosphoadenylylselenate,3TMS,isomer #2C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)O[Se](=O)(=O)O)O[C@H]1N1C=NC2=C(N)N=CN=C213716.2Standard non polar33892256
3-Phosphoadenylylselenate,3TMS,isomer #2C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)O[Se](=O)(=O)O)O[C@H]1N1C=NC2=C(N)N=CN=C216221.2Standard polar33892256
3-Phosphoadenylylselenate,3TMS,isomer #3C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Se](=O)(=O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H]1O[Si](C)(C)C3758.7Semi standard non polar33892256
3-Phosphoadenylylselenate,3TMS,isomer #3C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Se](=O)(=O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H]1O[Si](C)(C)C3777.5Standard non polar33892256
3-Phosphoadenylylselenate,3TMS,isomer #3C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Se](=O)(=O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H]1O[Si](C)(C)C6172.4Standard polar33892256
3-Phosphoadenylylselenate,3TMS,isomer #4C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Se](=O)(=O)O)[C@@H](OP(=O)(O)O)[C@H]1O[Si](C)(C)C3741.0Semi standard non polar33892256
3-Phosphoadenylylselenate,3TMS,isomer #4C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Se](=O)(=O)O)[C@@H](OP(=O)(O)O)[C@H]1O[Si](C)(C)C3776.3Standard non polar33892256
3-Phosphoadenylylselenate,3TMS,isomer #4C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Se](=O)(=O)O)[C@@H](OP(=O)(O)O)[C@H]1O[Si](C)(C)C6125.0Standard polar33892256
3-Phosphoadenylylselenate,3TMS,isomer #5C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)O[Se](=O)(=O)O)O[C@H]1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C213715.3Semi standard non polar33892256
3-Phosphoadenylylselenate,3TMS,isomer #5C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)O[Se](=O)(=O)O)O[C@H]1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C213872.1Standard non polar33892256
3-Phosphoadenylylselenate,3TMS,isomer #5C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)O[Se](=O)(=O)O)O[C@H]1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C216248.2Standard polar33892256
3-Phosphoadenylylselenate,3TMS,isomer #6C[Si](C)(C)OP(=O)(O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)O[Se](=O)(=O)O)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O)O[Si](C)(C)C3873.5Semi standard non polar33892256
3-Phosphoadenylylselenate,3TMS,isomer #6C[Si](C)(C)OP(=O)(O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)O[Se](=O)(=O)O)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O)O[Si](C)(C)C3769.3Standard non polar33892256
3-Phosphoadenylylselenate,3TMS,isomer #6C[Si](C)(C)OP(=O)(O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)O[Se](=O)(=O)O)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O)O[Si](C)(C)C6045.1Standard polar33892256
3-Phosphoadenylylselenate,3TMS,isomer #7C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Se](=O)(=O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H]1O3838.1Semi standard non polar33892256
3-Phosphoadenylylselenate,3TMS,isomer #7C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Se](=O)(=O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H]1O3813.3Standard non polar33892256
3-Phosphoadenylylselenate,3TMS,isomer #7C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Se](=O)(=O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H]1O5891.6Standard polar33892256
3-Phosphoadenylylselenate,3TMS,isomer #8C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O)O)O[Se](=O)(=O)O3811.4Semi standard non polar33892256
3-Phosphoadenylylselenate,3TMS,isomer #8C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O)O)O[Se](=O)(=O)O3911.0Standard non polar33892256
3-Phosphoadenylylselenate,3TMS,isomer #8C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O)O)O[Se](=O)(=O)O5931.7Standard polar33892256
3-Phosphoadenylylselenate,3TMS,isomer #9C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Se](=O)(=O)O)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H]1O3837.0Semi standard non polar33892256
3-Phosphoadenylylselenate,3TMS,isomer #9C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Se](=O)(=O)O)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H]1O3818.7Standard non polar33892256
3-Phosphoadenylylselenate,3TMS,isomer #9C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Se](=O)(=O)O)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H]1O5959.3Standard polar33892256
3-Phosphoadenylylselenate,4TMS,isomer #1C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)O[Se](=O)(=O)O)O[C@H]1N1C=NC2=C(N)N=CN=C213792.4Semi standard non polar33892256
3-Phosphoadenylylselenate,4TMS,isomer #1C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)O[Se](=O)(=O)O)O[C@H]1N1C=NC2=C(N)N=CN=C213685.0Standard non polar33892256
3-Phosphoadenylylselenate,4TMS,isomer #1C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)O[Se](=O)(=O)O)O[C@H]1N1C=NC2=C(N)N=CN=C215906.4Standard polar33892256
3-Phosphoadenylylselenate,4TMS,isomer #2C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Se](=O)(=O)O)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H]1O[Si](C)(C)C3767.0Semi standard non polar33892256
3-Phosphoadenylylselenate,4TMS,isomer #2C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Se](=O)(=O)O)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H]1O[Si](C)(C)C3773.4Standard non polar33892256
3-Phosphoadenylylselenate,4TMS,isomer #2C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Se](=O)(=O)O)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H]1O[Si](C)(C)C5740.6Standard polar33892256
3-Phosphoadenylylselenate,4TMS,isomer #3C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Se](=O)(=O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H]1O[Si](C)(C)C3772.5Semi standard non polar33892256
3-Phosphoadenylylselenate,4TMS,isomer #3C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Se](=O)(=O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H]1O[Si](C)(C)C3770.6Standard non polar33892256
3-Phosphoadenylylselenate,4TMS,isomer #3C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Se](=O)(=O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H]1O[Si](C)(C)C5675.3Standard polar33892256
3-Phosphoadenylylselenate,4TMS,isomer #4C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H](COP(=O)(O)O[Se](=O)(=O)O)O[C@H]1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C213751.0Semi standard non polar33892256
3-Phosphoadenylylselenate,4TMS,isomer #4C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H](COP(=O)(O)O[Se](=O)(=O)O)O[C@H]1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C213842.9Standard non polar33892256
3-Phosphoadenylylselenate,4TMS,isomer #4C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H](COP(=O)(O)O[Se](=O)(=O)O)O[C@H]1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C215712.8Standard polar33892256
3-Phosphoadenylylselenate,4TMS,isomer #5C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O[Si](C)(C)C)O[Se](=O)(=O)O)O[C@H]1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C213727.8Semi standard non polar33892256
3-Phosphoadenylylselenate,4TMS,isomer #5C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O[Si](C)(C)C)O[Se](=O)(=O)O)O[C@H]1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C213852.8Standard non polar33892256
3-Phosphoadenylylselenate,4TMS,isomer #5C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O[Si](C)(C)C)O[Se](=O)(=O)O)O[C@H]1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C215635.1Standard polar33892256
3-Phosphoadenylylselenate,4TMS,isomer #6C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Se](=O)(=O)O)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H]1O3830.9Semi standard non polar33892256
3-Phosphoadenylylselenate,4TMS,isomer #6C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Se](=O)(=O)O)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H]1O3802.6Standard non polar33892256
3-Phosphoadenylylselenate,4TMS,isomer #6C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Se](=O)(=O)O)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H]1O5492.8Standard polar33892256
3-Phosphoadenylylselenate,4TMS,isomer #7C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)O[Se](=O)(=O)O)O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@@H]1O3819.1Semi standard non polar33892256
3-Phosphoadenylylselenate,4TMS,isomer #7C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)O[Se](=O)(=O)O)O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@@H]1O3874.1Standard non polar33892256
3-Phosphoadenylylselenate,4TMS,isomer #7C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)O[Se](=O)(=O)O)O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@@H]1O5447.1Standard polar33892256
3-Phosphoadenylylselenate,4TMS,isomer #8C[Si](C)(C)OP(=O)(O[C@@H]1[C@@H](COP(=O)(O)O[Se](=O)(=O)O)O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@@H]1O)O[Si](C)(C)C3820.6Semi standard non polar33892256
3-Phosphoadenylylselenate,4TMS,isomer #8C[Si](C)(C)OP(=O)(O[C@@H]1[C@@H](COP(=O)(O)O[Se](=O)(=O)O)O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@@H]1O)O[Si](C)(C)C3879.3Standard non polar33892256
3-Phosphoadenylylselenate,4TMS,isomer #8C[Si](C)(C)OP(=O)(O[C@@H]1[C@@H](COP(=O)(O)O[Se](=O)(=O)O)O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@@H]1O)O[Si](C)(C)C5528.9Standard polar33892256
3-Phosphoadenylylselenate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)O[Se](=O)(=O)O)O[C@H]1N1C=NC2=C(N)N=CN=C214126.7Semi standard non polar33892256
3-Phosphoadenylylselenate,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O)O)O[Se](=O)(=O)O4196.8Semi standard non polar33892256
3-Phosphoadenylylselenate,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](COP(=O)(O)O[Se](=O)(=O)O)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O4247.2Semi standard non polar33892256
3-Phosphoadenylylselenate,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Se](=O)(=O)O)[C@@H](OP(=O)(O)O)[C@H]1O4142.2Semi standard non polar33892256
3-Phosphoadenylylselenate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O)O[Se](=O)(=O)O)O[C@H]1N1C=NC2=C(N)N=CN=C214267.4Semi standard non polar33892256
3-Phosphoadenylylselenate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O)O[Se](=O)(=O)O)O[C@H]1N1C=NC2=C(N)N=CN=C214138.7Standard non polar33892256
3-Phosphoadenylylselenate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O)O[Se](=O)(=O)O)O[C@H]1N1C=NC2=C(N)N=CN=C216707.8Standard polar33892256
3-Phosphoadenylylselenate,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Se](=O)(=O)O)O[C@H]1N1C=NC2=C(N)N=CN=C214226.7Semi standard non polar33892256
3-Phosphoadenylylselenate,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Se](=O)(=O)O)O[C@H]1N1C=NC2=C(N)N=CN=C214116.9Standard non polar33892256
3-Phosphoadenylylselenate,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Se](=O)(=O)O)O[C@H]1N1C=NC2=C(N)N=CN=C216707.4Standard polar33892256
3-Phosphoadenylylselenate,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Se](=O)(=O)O)[C@@H](OP(=O)(O)O)[C@H]1O[Si](C)(C)C(C)(C)C4138.2Semi standard non polar33892256
3-Phosphoadenylylselenate,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Se](=O)(=O)O)[C@@H](OP(=O)(O)O)[C@H]1O[Si](C)(C)C(C)(C)C4205.7Standard non polar33892256
3-Phosphoadenylylselenate,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Se](=O)(=O)O)[C@@H](OP(=O)(O)O)[C@H]1O[Si](C)(C)C(C)(C)C6651.7Standard polar33892256
3-Phosphoadenylylselenate,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Se](=O)(=O)O)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O4330.5Semi standard non polar33892256
3-Phosphoadenylylselenate,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Se](=O)(=O)O)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O4124.0Standard non polar33892256
3-Phosphoadenylylselenate,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Se](=O)(=O)O)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O6510.8Standard polar33892256
3-Phosphoadenylylselenate,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Se](=O)(=O)O)[C@@H](OP(=O)(O)O)[C@H]1O4224.7Semi standard non polar33892256
3-Phosphoadenylylselenate,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Se](=O)(=O)O)[C@@H](OP(=O)(O)O)[C@H]1O4185.9Standard non polar33892256
3-Phosphoadenylylselenate,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Se](=O)(=O)O)[C@@H](OP(=O)(O)O)[C@H]1O6423.4Standard polar33892256
3-Phosphoadenylylselenate,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)OP(=O)(O[C@@H]1[C@@H](COP(=O)(O)O[Se](=O)(=O)O)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O)O[Si](C)(C)C(C)(C)C4349.2Semi standard non polar33892256
3-Phosphoadenylylselenate,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)OP(=O)(O[C@@H]1[C@@H](COP(=O)(O)O[Se](=O)(=O)O)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O)O[Si](C)(C)C(C)(C)C4147.8Standard non polar33892256
3-Phosphoadenylylselenate,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)OP(=O)(O[C@@H]1[C@@H](COP(=O)(O)O[Se](=O)(=O)O)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O)O[Si](C)(C)C(C)(C)C6565.8Standard polar33892256
3-Phosphoadenylylselenate,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Se](=O)(=O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H]1O4251.8Semi standard non polar33892256
3-Phosphoadenylylselenate,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Se](=O)(=O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H]1O4200.5Standard non polar33892256
3-Phosphoadenylylselenate,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Se](=O)(=O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H]1O6474.2Standard polar33892256
3-Phosphoadenylylselenate,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Se](=O)(=O)O)[C@@H](OP(=O)(O)O)[C@H]1O)[Si](C)(C)C(C)(C)C4177.0Semi standard non polar33892256
3-Phosphoadenylylselenate,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Se](=O)(=O)O)[C@@H](OP(=O)(O)O)[C@H]1O)[Si](C)(C)C(C)(C)C4281.2Standard non polar33892256
3-Phosphoadenylylselenate,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Se](=O)(=O)O)[C@@H](OP(=O)(O)O)[C@H]1O)[Si](C)(C)C(C)(C)C6471.3Standard polar33892256
3-Phosphoadenylylselenate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O)O[Se](=O)(=O)O)O[C@H]1N1C=NC2=C(N)N=CN=C214405.4Semi standard non polar33892256
3-Phosphoadenylylselenate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O)O[Se](=O)(=O)O)O[C@H]1N1C=NC2=C(N)N=CN=C214230.9Standard non polar33892256
3-Phosphoadenylylselenate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O)O[Se](=O)(=O)O)O[C@H]1N1C=NC2=C(N)N=CN=C216372.7Standard polar33892256
3-Phosphoadenylylselenate,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](COP(=O)(O)O[Se](=O)(=O)O)O[C@@H](N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)[C@@H]1O4350.8Semi standard non polar33892256
3-Phosphoadenylylselenate,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](COP(=O)(O)O[Se](=O)(=O)O)O[C@@H](N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)[C@@H]1O4427.6Standard non polar33892256
3-Phosphoadenylylselenate,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](COP(=O)(O)O[Se](=O)(=O)O)O[C@@H](N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)[C@@H]1O5993.0Standard polar33892256
3-Phosphoadenylylselenate,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Se](=O)(=O)O)O[C@H]1N1C=NC2=C(N)N=CN=C214392.3Semi standard non polar33892256
3-Phosphoadenylylselenate,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Se](=O)(=O)O)O[C@H]1N1C=NC2=C(N)N=CN=C214214.8Standard non polar33892256
3-Phosphoadenylylselenate,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Se](=O)(=O)O)O[C@H]1N1C=NC2=C(N)N=CN=C216300.2Standard polar33892256
3-Phosphoadenylylselenate,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Se](=O)(=O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C4315.7Semi standard non polar33892256
3-Phosphoadenylylselenate,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Se](=O)(=O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C4351.5Standard non polar33892256
3-Phosphoadenylylselenate,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Se](=O)(=O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C6198.6Standard polar33892256
3-Phosphoadenylylselenate,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Se](=O)(=O)O)[C@@H](OP(=O)(O)O)[C@H]1O[Si](C)(C)C(C)(C)C4293.6Semi standard non polar33892256
3-Phosphoadenylylselenate,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Se](=O)(=O)O)[C@@H](OP(=O)(O)O)[C@H]1O[Si](C)(C)C(C)(C)C4338.8Standard non polar33892256
3-Phosphoadenylylselenate,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Se](=O)(=O)O)[C@@H](OP(=O)(O)O)[C@H]1O[Si](C)(C)C(C)(C)C6144.9Standard polar33892256
3-Phosphoadenylylselenate,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)O[Se](=O)(=O)O)O[C@H]1N1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C214263.5Semi standard non polar33892256
3-Phosphoadenylylselenate,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)O[Se](=O)(=O)O)O[C@H]1N1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C214436.8Standard non polar33892256
3-Phosphoadenylylselenate,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)O[Se](=O)(=O)O)O[C@H]1N1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C216145.7Standard polar33892256
3-Phosphoadenylylselenate,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OP(=O)(O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Se](=O)(=O)O)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O)O[Si](C)(C)C(C)(C)C4449.4Semi standard non polar33892256
3-Phosphoadenylylselenate,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OP(=O)(O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Se](=O)(=O)O)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O)O[Si](C)(C)C(C)(C)C4204.8Standard non polar33892256
3-Phosphoadenylylselenate,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OP(=O)(O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Se](=O)(=O)O)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O)O[Si](C)(C)C(C)(C)C6164.9Standard polar33892256
3-Phosphoadenylylselenate,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Se](=O)(=O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H]1O4389.2Semi standard non polar33892256
3-Phosphoadenylylselenate,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Se](=O)(=O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H]1O4324.6Standard non polar33892256
3-Phosphoadenylylselenate,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Se](=O)(=O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H]1O5986.4Standard polar33892256
3-Phosphoadenylylselenate,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O)O)O[Se](=O)(=O)O4322.1Semi standard non polar33892256
3-Phosphoadenylylselenate,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O)O)O[Se](=O)(=O)O4416.7Standard non polar33892256
3-Phosphoadenylylselenate,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O)O)O[Se](=O)(=O)O5927.8Standard polar33892256
3-Phosphoadenylylselenate,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Se](=O)(=O)O)[C@@H](OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H]1O4391.8Semi standard non polar33892256
3-Phosphoadenylylselenate,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Se](=O)(=O)O)[C@@H](OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H]1O4336.1Standard non polar33892256
3-Phosphoadenylylselenate,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Se](=O)(=O)O)[C@@H](OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H]1O6068.4Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-Phosphoadenylylselenate GC-MS (Non-derivatized) - 70eV, Positivesplash10-002b-6910000000-fcf3e3be4122b0848a312017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Phosphoadenylylselenate GC-MS (1 TMS) - 70eV, Positivesplash10-002b-8911200000-8911599c53c32bfae2ad2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Phosphoadenylylselenate GC-MS ("3-Phosphoadenylylselenate,1TMS,#1" TMS) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Phosphoadenylylselenate GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Phosphoadenylylselenate GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Phosphoadenylylselenate GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Phosphoadenylylselenate GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Phosphoadenylylselenate GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Phosphoadenylylselenate GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Phosphoadenylylselenate GC-MS (TBDMS_1_4) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Phosphoadenylylselenate 10V, Positive-QTOFsplash10-056r-1203930000-11c647ac224b6832335c2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Phosphoadenylylselenate 20V, Positive-QTOFsplash10-000i-0900400000-4388935642f909bb3e032015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Phosphoadenylylselenate 40V, Positive-QTOFsplash10-0019-2932000000-129ac723e3b46f75abab2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Phosphoadenylylselenate 10V, Negative-QTOFsplash10-0059-9630140000-cd6d0735d4c65bb8a07f2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Phosphoadenylylselenate 20V, Negative-QTOFsplash10-0059-9820210000-9816dc757f875075fb192015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Phosphoadenylylselenate 40V, Negative-QTOFsplash10-004i-9130000000-98eed9180a8b57b2f48a2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Phosphoadenylylselenate 10V, Negative-QTOFsplash10-0fb9-0900050000-e45c5150a91ec17b6c7b2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Phosphoadenylylselenate 20V, Negative-QTOFsplash10-0fc0-2900550000-86edf1fbb4020782657c2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Phosphoadenylylselenate 40V, Negative-QTOFsplash10-003r-4922110000-a0dc573a0b6d390060ca2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Phosphoadenylylselenate 10V, Positive-QTOFsplash10-0a4i-0000090000-2bcd5f1c553f2344a6e32021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Phosphoadenylylselenate 20V, Positive-QTOFsplash10-000i-0901420000-d098ec5433546f86fea72021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Phosphoadenylylselenate 40V, Positive-QTOFsplash10-03di-0119000000-9ca6e833973771f4aeb72021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB027887
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC05696
BioCyc IDNot Available
BiGG ID46306
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound24892762
PDB IDNot Available
ChEBI ID28450
Food Biomarker OntologyNot Available
VMH ID3PADSEL
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available

Enzymes

General function:
Involved in ATP binding
Specific function:
Bifunctional enzyme with both ATP sulfurylase and APS kinase activity, which mediates two steps in the sulfate activation pathway. The first step is the transfer of a sulfate group to ATP to yield adenosine 5'-phosphosulfate (APS), and the second step is the transfer of a phosphate group from ATP to APS yielding 3'-phosphoadenylylsulfate (PAPS: activated sulfate donor used by sulfotransferase). In mammals, PAPS is the sole source of sulfate; APS appears to be only an intermediate in the sulfate-activation pathway. Also involved in the biosynthesis of sulfated L-selectin ligands in endothelial cells.
Gene Name:
PAPSS1
Uniprot ID:
O43252
Molecular weight:
70832.725
Reactions
Adenosine triphosphate + Adenylylselenate → ADP + 3-Phosphoadenylylselenatedetails
General function:
Involved in ATP binding
Specific function:
Bifunctional enzyme with both ATP sulfurylase and APS kinase activity, which mediates two steps in the sulfate activation pathway. The first step is the transfer of a sulfate group to ATP to yield adenosine 5'-phosphosulfate (APS), and the second step is the transfer of a phosphate group from ATP to APS yielding 3'-phosphoadenylylsulfate (PAPS: activated sulfate donor used by sulfotransferase). In mammals, PAPS is the sole source of sulfate; APS appears to be only an intermediate in the sulfate-activation pathway. May have a important role in skeletogenesis during postnatal growth (By similarity).
Gene Name:
PAPSS2
Uniprot ID:
O95340
Molecular weight:
69969.8
Reactions
Adenosine triphosphate + Adenylylselenate → ADP + 3-Phosphoadenylylselenatedetails